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Name |
Ro 4929097 |
EINECS | N/A |
CAS No. | 847925-91-1 | Density | 1.407 g/cm3 |
PSA | 97.77000 | LogP | 5.56870 |
Solubility | N/A | Melting Point |
N/A |
Formula | C22H20F5N3O3 | Boiling Point | 696.312 °C at 760 mmHg |
Molecular Weight | 469.411 | Flash Point | 374.916 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2,2-Dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide;Propanediamide, N1-[(7S)-6,7-dihydro-6-oxo-5H-dibenz[b,d]azepin-7-yl]-2,2-dimethyl-N3-(2,2,3,3,3-pentafluoropropyl)-; |
The Ro 4929097, with the CAS registry number 847925-91-1, is also known as Propanediamide, N1-[(7S)-6,7-dihydro-6-oxo-5H-dibenz[b,d]azepin-7-yl]-2,2-dimethyl-N3-(2,2,3,3,3-pentafluoropropyl)-. This chemical's molecular formula is C22H20F5N3O3 and molecular weight is 469.40. What's more, its systematic name is 2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
Physical properties of Ro 4929097 are: (1)ACD/LogP: 3.425; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 236.05; (6)ACD/BCF (pH 7.4): 236.04; (7)ACD/KOC (pH 5.5): 1738.60; (8)ACD/KOC (pH 7.4): 1738.55; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 87.3 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 107.614 cm3; (15)Molar Volume: 333.626 cm3; (16)Polarizability: 42.662×10-24cm3; (17)Surface Tension: 47.941 dyne/cm; (18)Density: 1.407 g/cm3; (19)Flash Point: 374.916 °C; (20)Enthalpy of Vaporization: 101.977 kJ/mol; (21)Boiling Point: 696.312 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1c2ccccc2-c3ccccc3NC1=O
(2)Std. InChI: InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
(3)Std. InChIKey: OJPLJFIFUQPSJR-INIZCTEOSA-N